Spektraris NMR
Aescuflavoside
Common Name: Aescuflavoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H48O25/c1-10-21(44)26(49)30(53)35(57-10)56-9-19-24(47)28(51)34(63-36-29(52)22(45)15(43)8-55-36)38(61-19)62-33-25(48)20-14(42)5-12(40)6-17(20)58-32(33)11-2-3-13(41)16(4-11)59-37-31(54)27(50)23(46)18(7-39)60-37/h2-6,10,15,18-19,21-24,26-31,34-47,49-54H,7-9H2,1H3/t10-,15+,18+,19+,21-,22-,23+,24+,26+,27-,28-,29+,30+,31+,34+,35+,36-,37+,38-/m0/s1
InChIKey: InChIKey=PSMWEUGAGOGDBM-GARDDLFLSA-N
Formula: C38H48O25
Molecular Weight: 904.774243
Exact Mass: 904.248467
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Wei, F., Ma, S.C., Ma, L.Y., But, P.P., Lin, R.C., Khan, I.A. J Nat Prod (2004) 67, 650-3
Species:
Notes: Family : Flavonoids, Type : Flavonoids, Group : Flavonols; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 2 (C) | 155.2 |
| 3 (C) | 133 |
| 4 (C) | 177.2 |
| 5 (C) | 161 |
| 6 (CH) | 98.6 |
| 7 (C) | 164.2 |
| 8 (CH) | 93.8 |
| 9 (C) | 156.3 |
| 10 (C) | 103.7 |
| 1' (C) | 121.1 |
| 2' (CH) | 116.4 |
| 3' (C) | 145.1 |
| 4' (C) | 149.7 |
| 5' (CH) | 115.6 |
| 6' (CH) | 125.5 |
| 1'' (CH) | 98 |
| 2'' (CH) | 81.5 |
| 3'' (CH) | 75.8 |
| 4'' (CH) | 68.1 |
| 5'' (CH) | 76 |
| 6'' (CH2) | 65.6 |
| 1''' (CH) | 104.3 |
| 2''' (CH) | 73.8 |
| 3''' (CH) | 76 |
| 4''' (CH) | 69.6 |
| 5''' (CH2) | 65.9 |
| 1'''' (CH) | 100.2 |
| 2'''' (CH) | 70.3 |
| 3'''' (CH) | 71.8 |
| 4'''' (CH) | 73.3 |
| 5'''' (CH) | 69.6 |
| 6'''' (CH3) | 17.6 |
| 1''''' (CH) | 102.3 |
| 2''''' (CH) | 73.7 |
| 3''''' (CH) | 76.9 |
| 4''''' (CH) | 69.6 |
| 5''''' (CH) | 76.7 |
| 6''''' (CH2) | 60.6 |
